1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

• ChemBase ID: 235981
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2c(CNC(C1)C)cccc2)C
• Canonical SMILES: CC1NCc2c(N(C1)C)cccc2
• InChI: InChI=1S/C11H16N2/c1-9-8-13(2)11-6-4-3-5-10(11)7-12-9/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: KIHICTSKWSTHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: 1,3-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
• Synonyms: 1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Database IDs

• MDL Number: MFCD19285297
• PubChem SID: 164291891
• PubChem CID: 71695499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2459414
• LogD (pH = 7.4): 0.021562576
• Log P: 1.8846886
• Molar Refractivity: 56.1844 cm^3
• Polarizability: 21.50059 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%